N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C17H32N3O+ — CID 101330919

IUPACN-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESC/C=C/CCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O
InChIInChI=1S/C17H31N3O/c1-5-7-8-9-10-11-12-17-18-13-14-20(17,6-2)15(3)19-16(4)21/h5,7,13-15,17-18H,6,8-12H2,1-4H3/p+1/b7-5+
InChIKeyGXHJBLHWSVAHDM-FNORWQNLSA-O
MW294.46 g/mol
LogP3.23
Rot. Bonds9

About N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101330919) has the molecular formula C17H32N3O+ and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
PubChem CID101330919
Molecular FormulaC17H32N3O+
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC NameN-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESC/C=C/CCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O
InChIInChI=1S/C17H31N3O/c1-5-7-8-9-10-11-12-17-18-13-14-20(17,6-2)15(3)19-16(4)21/h5,7,13-15,17-18H,6,8-12H2,1-4H3/p+1/b7-5+
InChIKeyGXHJBLHWSVAHDM-FNORWQNLSA-O
XLogP3.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331656
N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331367
N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331997
N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331553
N-[1-[3-ethyl-2-[(E)-octadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331654
N-[1-[3-ethyl-2-[(E)-tetradec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331285
N-[1-[3-ethyl-2-[(E)-non-2-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101330961
N-[2-[3-ethyl-2-[(E)-nonadec-17-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331784
1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330821
1-[3-ethyl-2-[(E)-icos-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330702
1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330387
1-[3-ethyl-2-[(E)-oct-5-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329752

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The IUPAC name of N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101330919) is N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is C/C=C/CCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O.
What is the InChIKey of N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The InChIKey is GXHJBLHWSVAHDM-FNORWQNLSA-O. The full InChI is InChI=1S/C17H31N3O/c1-5-7-8-9-10-11-12-17-18-13-14-20(17,6-2)15(3)19-16(4)21/h5,7,13-15,17-18H,6,8-12H2,1-4H3/p+1/b7-5+.
What are the key properties of N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 294.46 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-ethyl-2-[(E)-oct-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101330919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).